7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione CAS Name: 7-butyl-8-[(2,3-dihydro-1,4-benzodioxin-6-ylthio)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(2,3-dihydro-1,4-benzodioxin-6-ylthio)methyl]xanthine Formula: C25H26N4O4S MolecularWeight: 478.56334

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=CC5=C(C=C4)OCCO5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C25H26N4O4S/c1-2-3-11-28-21(16-34-18-9-10-19-20(14-18)33-13-12-32-19)26-23-22(28)24(30)27-25(31)29(23)15-17-7-5-4-6-8-17/h4-10,14H,2-3,11-13,15-16H2,1H3,(H,27,30,31)